Hi,
I have one small suggestion about Gaussian software. You haven't mentioned
any details about atoms types of your molecule. Please verify if the
basis set you are using is valid for the metal ion. Check Gaussian manual,
basis sets section for further details.
On Apr 21, 2014 9:24 PM, "Ahmet Yıldırım" <ahmedo047.gmail.com> wrote:
> Dear users,
> I have a metalloenzyme.
> 1-) I must conduct the geometry optimization using the ONIOM method and
> the B3LYP/6-31g(d):AMBER level of theory. Therefore I have to use Gaussian
> software?
>
> 2-) I want to charges of residues bound to metal and metal in active site
> at HF/6-31g(d) level of theory using the RESP procedure. Can I do it using
> AMBER? Which tool(s) should I use? And can you suggest me a tutorial?
>
> Thanks in advance
>
> Ahmet Yıldırım
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 21 2014 - 12:30:03 PDT
